3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide

C25H20ClN5O3 — CID 3987929

About 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide

3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide (PubChem CID 3987929) has the molecular formula C25H20ClN5O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
• PubChem CID: 3987929
• Molecular Formula: C25H20ClN5O3
• Molecular Weight: 473.92 g/mol
• Exact Mass: 473.13
• IUPAC Name: 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
• SMILES: Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(CC4CCCO4)c3nc12
• InChI: InChI=1S/C25H20ClN5O3/c1-15-5-3-9-30-21(15)28-23-20(25(30)33)12-17(13-27)22(31(23)14-19-8-4-10-34-19)29-24(32)16-6-2-7-18(26)11-16/h2-3,5-7,9,11-12,19H,4,8,10,14H2,1H3/b29-22+
• InChIKey: MMIJDEBTIOHJTB-QUPMIFSKSA-N
• XLogP: 3.40
• TPSA: 101.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.92
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

The IUPAC name of 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide (CID 3987929) is 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide.

What is the SMILES notation for 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

The canonical SMILES for 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide is Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(CC4CCCO4)c3nc12.

What is the InChIKey of 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

The InChIKey is MMIJDEBTIOHJTB-QUPMIFSKSA-N. The full InChI is InChI=1S/C25H20ClN5O3/c1-15-5-3-9-30-21(15)28-23-20(25(30)33)12-17(13-27)22(31(23)14-19-8-4-10-34-19)29-24(32)16-6-2-7-18(26)11-16/h2-3,5-7,9,11-12,19H,4,8,10,14H2,1H3/b29-22+.

What are the key properties of 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide has a molecular weight of 473.92 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-cyano-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide is sourced from PubChem (CID 3987929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).